methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate

C18H24N2O3S2 — CID 9192903

IUPACmethyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C18H24N2O3S2/c1-12-6-8-20(9-7-12)18(24)25-11-16(21)19-15-10-14(17(22)23-3)5-4-13(15)2/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21)
InChIKeyOFQPPOOLNBEVBX-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.47
Rot. Bonds4

About methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate

methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate (PubChem CID 9192903) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
PubChem CID9192903
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Namemethyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C18H24N2O3S2/c1-12-6-8-20(9-7-12)18(24)25-11-16(21)19-15-10-14(17(22)23-3)5-4-13(15)2/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21)
InChIKeyOFQPPOOLNBEVBX-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9192374
[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
CID 5114026
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate (CID 9192903) is methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate?
The InChIKey is OFQPPOOLNBEVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-12-6-8-20(9-7-12)18(24)25-11-16(21)19-15-10-14(17(22)23-3)5-4-13(15)2/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate has a molecular weight of 380.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 9192903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).